1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide

C14H24N2O2S2 — CID 106078230

IUPAC1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide
SMILESCNCc1ccc(CS(=O)(=O)NCCCCSC)cc1
InChIInChI=1S/C14H24N2O2S2/c1-15-11-13-5-7-14(8-6-13)12-20(17,18)16-9-3-4-10-19-2/h5-8,15-16H,3-4,9-12H2,1-2H3
InChIKeyDZEACIDEOCCHBL-UHFFFAOYSA-N
MW316.49 g/mol
LogP1.97
Rot. Bonds10

About 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide

1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide (PubChem CID 106078230) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide
PubChem CID106078230
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC Name1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide
SMILESCNCc1ccc(CS(=O)(=O)NCCCCSC)cc1
InChIInChI=1S/C14H24N2O2S2/c1-15-11-13-5-7-14(8-6-13)12-20(17,18)16-9-3-4-10-19-2/h5-8,15-16H,3-4,9-12H2,1-2H3
InChIKeyDZEACIDEOCCHBL-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
N-(2-ethoxyethyl)-1-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 106020217
N-[2-[ethyl(methyl)amino]ethyl]-1-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 106055972
N-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide
CID 106066257
N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide
CID 106066176
1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide
CID 104922278
2-(methylamino)-N-(3-methylsulfanylpropyl)ethanesulfonamide
CID 63957677
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide?
The IUPAC name of 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide (CID 106078230) is 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide.
What is the SMILES notation for 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide?
The canonical SMILES for 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide is CNCc1ccc(CS(=O)(=O)NCCCCSC)cc1.
What is the InChIKey of 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide?
The InChIKey is DZEACIDEOCCHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-15-11-13-5-7-14(8-6-13)12-20(17,18)16-9-3-4-10-19-2/h5-8,15-16H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide?
1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide has a molecular weight of 316.49 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)phenyl]-N-(4-methylsulfanylbutyl)methanesulfonamide is sourced from PubChem (CID 106078230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).